4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

• ChemBase ID: 4901
• Molecular Formular: C20H19ClN4O5
• Molecular Mass: 430.84166
• Monoisotopic Mass: 430.10439741
• SMILES: COc1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(OC)c1OC
• Canonical SMILES: COc1cc(Nc2nccc(n2)Nc2c(Cl)ccc3c2OCO3)cc(c1OC)OC
• InChI: InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
• InChIKey: HMKLUOPMOJOUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
• Synonyms: N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE

Database IDs

• PubChem SID: 160968333; 99443721
• PubChem CID: 24836813

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.627549
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 3.8364825
• LogD (pH = 7.4): 3.9553263
• Log P: 3.957095
• Molar Refractivity: 109.9155 cm^3
• Polarizability: 41.987885 Å^3
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.45
• LOG S: -3.91
• Solubility (Water): 5.29e-02 g/l

DETAILS

DrugBank - DB07250

Drug information: experimental